GENERAL INFO
| Title: | propiconazole_RS_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206720 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732987 |
| Cl2 | C21 | 1.727534 |
| O3 | C9 | 1.426826 |
| O3 | C8 | 1.396424 |
| O4 | C10 | 1.417798 |
| O4 | C8 | 1.394427 |
| N5 | C12 | 1.439976 |
| N5 | C20 | 1.336008 |
| N5 | N6 | 1.334470 |
| N6 | C22 | 1.307707 |
| N7 | C22 | 1.347739 |
| N7 | C20 | 1.310164 |
| C8 | C12 | 1.537330 |
| C8 | C13 | 1.528666 |
| C9 | C11 | 1.520505 |
| C9 | C10 | 1.519516 |
| C9 | H23 | 1.092411 |
| C10 | H25 | 1.095697 |
| C10 | H24 | 1.089738 |
| C11 | C14 | 1.525743 |
| C11 | H27 | 1.095375 |
| C11 | H26 | 1.095061 |
| C12 | H29 | 1.089605 |
| C12 | H28 | 1.088866 |
| C13 | C15 | 1.394235 |
| C13 | C16 | 1.391973 |
| C14 | C17 | 1.521669 |
| C14 | H31 | 1.093987 |
| C14 | H30 | 1.093499 |
| C15 | C18 | 1.387180 |
| C16 | C19 | 1.384286 |
| C16 | H32 | 1.080373 |
| C17 | H33 | 1.092205 |
| C17 | H35 | 1.091338 |
| C17 | H34 | 1.090911 |
| C18 | C21 | 1.383198 |
| C18 | H36 | 1.081233 |
| C19 | C21 | 1.383250 |
| C19 | H37 | 1.080957 |
| C20 | H38 | 1.079225 |
| C22 | H39 | 1.079041 |
Solvation input
| CPCM Dielectric | -0.02210020Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1817.04108764 | Eh |
| Nuclear Repulsion | 2200.85684399 | Eh |
| Electronic Energy | -4017.89793163 | Eh |
| One Electron Energy | -6867.28874142 | Eh |
| Two Electron Energy | 2849.39080978 | Eh |
| Potential Energy | -3628.96085002 | Eh |
| Kinetic Energy | 1811.91976238 | Eh |
| Virial Ratio | 2.00282646 | |
| Dispersion correction | -0.023170094 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.84926 | 37.66321 | -0.18605 |
| y | -18.79375 | 17.81045 | -0.98330 |
| z | 8.15119 | -6.49189 | 1.65930 |
| μ [Debye] | 4.92530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04108764 | Eh |
| CPCM Dielectric | -0.0221002 | Eh |
| Nuclear Repulsion | 2200.85684399 | Eh |
| Dispersion correction | -0.023170094 | Eh |
Report data
This HTML file
